3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrazine

• ChemBase ID: 663477
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(cnc2C)C)CCC1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C18H24N8/c1-13-9-20-14(2)17(21-13)26-7-4-5-15(10-26)18-23-22-16(24(18)3)11-25-8-6-19-12-25/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3
• InChIKey: SRAFTKITQSCUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• Synonyms: 3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4272573
• LogD (pH = 7.4): 0.0386923
• Log P: 0.099417046
• Molar Refractivity: 101.611 cm^3
• Polarizability: 37.08514 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -2.5
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4